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Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1C1C(=O)Nc2c(F)cccc2C1=O
Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1C1C(=O)Nc2c(F)cccc2C1=O
Optimized 10
CCOc1cnc(C2=CC(=O)c3ccccc32)cc1[C@@H]1C(=O)Nc2cccc(C)c2C(=O)C1=CC(C)(C)O
C31H28N2O5
MolWeight508.57
TPSA105.59
logP5.03
QED0.47
SAscore3.81
Similarity0.37
Cc1c(-c2cccc3c2CN(C(C)(C)O)C3=O)cccc1-c1c(N)c2c(C=NC#N)cccc2[nH]c1=O
C29H25N5O3
MolWeight491.55
TPSA135.57
logP4.34
QED0.29
SAscore3.52
Similarity0.37
Cc1c(-c2cccc(=O)n2-c2ccc(Br)cc2CO)cccc1C1C(=O)NC=CC1(C)C
C26H25BrN2O3
MolWeight493.4
TPSA71.33
logP4.82
QED0.55
SAscore3.67
Similarity0.36
Cc1cc(-c2cc3[nH]c(=O)n(c4cc(F)cc(F)c4c2)C(=O)C3)ccc1C1C(=O)Nc2ccccc21
C28H19F2N3O3
MolWeight483.47
TPSA83.96
logP4.99
QED0.42
SAscore4.92
Similarity0.36
CC(C)(O)c1ccc2c(c1)N(C(C)(C)C=Cc1cc(=O)n(-c3c(F)cccc3F)c(=O)[nH]1)C2=O
C25H23F2N3O4
MolWeight467.47
TPSA95.4
logP3.48
QED0.6
SAscore3.39
Similarity0.35
Cc1c(C=C2C=C3C(=O)c4ccc(C(C)(C)O)cc4N3C2)cccc1-c1cc(=O)[nH]c([C@@H]2CCNC2)n1
C30H30N4O3
MolWeight494.6
TPSA98.32
logP4.03
QED0.51
SAscore4.01
Similarity0.34
Cc1c(C(=O)n2c(=O)[nH]c(=O)c3c(C(C)(C)O)cccc32)cccc1N1CCC(c2ccccc2)CC1
C30H31N3O4
MolWeight497.6
TPSA95.4
logP4.3
QED0.44
SAscore2.74
Similarity0.33
Cc1c(C2C=CC(=O)Nc3cc(C(C)(C)O)ccc32)ccc2c3ccn(C)c(=O)c3c=2n1C(=O)O
C27H25N3O5
MolWeight471.51
TPSA113.56
logP3.77
QED0.41
SAscore4.06
Similarity0.33
CC(c1cc(C(C)(C)O)ccc1-c1cnn(C)c1)n1c(=O)c2ccccc2c(=O)c2ccccc21
C29H27N3O3
MolWeight465.55
TPSA77.12
logP4.75
QED0.41
SAscore3.17
Similarity0.32
CCOC(=O)c1c(-c2ccccc2C2C(=O)Nc3ccccc32)cccc1N1CCSNC1=O
C26H23N3O4S
MolWeight473.55
TPSA87.74
logP4.79
QED0.41
SAscore3.42
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)509.54
???
Molecular Refractivity (MR)143.043
???
Volume434
???
Density1.174
???
pKa5.506
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot3
???
nRing6
???
MaxRing13
???
nHet8
???
fChar0
???
nRig35
???
Flexibility0.086
???
Stereo Centers1
???
TPSA103.67
???
logS-5.326
???
logP5.041
???
Medicinal Chemistry
QED0.297
???
SAscore3.7
???
SCscore4.273
???
Fsp30.167
???
NPscore-0.277
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.482
???
MDCK Permeability2.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.910%
???
VD0.523
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.318
???
T1/20.998
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.744
???
IGC502.39
???
LC50FM6.576
???
LC50DM7.198
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase--
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP+++
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???